# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Kuang-Lieh Lu'
_publ_contact_author_email       lu@chem.sinica.edu.tw

_publ_section_title              
;
Slow Magnetic Relaxation in A Cobalt Magnetic Chain
;
loop_
_publ_author_name
'Kuang-Lieh Lu'
'Chen-I Yang'
'Po-Hsiang Chuang'

# Attachment '- Dyb-17-deposit.cif'

data_hsp_980918_etbpo_0m
_database_code_depnum_ccdc_archive 'CCDC 791964'
#TrackingRef '- Dyb-17-deposit.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Co N2 O4'
_chemical_formula_weight         279.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.840(3)
_cell_length_b                   4.8670(14)
_cell_length_c                   19.354(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.139(4)
_cell_angle_gamma                90.00
_cell_volume                     1018.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             423
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  APEXIICCD
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7171
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         28.58
_reflns_number_total             2579
_reflns_number_gt                2129
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       APEXII
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.2940P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2579
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.167
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28604(18) 0.4879(5) 0.12002(11) 0.0201(4) Uani 1 1 d . . .
C2 C 0.32082(19) 0.5431(5) 0.05287(11) 0.0218(4) Uani 1 1 d . . .
C3 C 0.5330(2) 0.3819(4) 0.40289(12) 0.0210(4) Uani 1 1 d . . .
C4 C 0.57230(19) 0.3079(4) 0.33302(11) 0.0182(4) Uani 1 1 d . . .
C5 C 0.2136(2) 0.1488(4) 0.31806(11) 0.0202(4) Uani 1 1 d . . .
C6 C 0.1972(2) 0.2830(5) 0.12848(12) 0.0250(5) Uani 1 1 d . . .
H6 H 0.1728 0.2435 0.1725 0.030 Uiso 1 1 calc R . .
C7 C 0.1454(2) 0.1384(5) 0.07128(14) 0.0312(5) Uani 1 1 d . . .
H7 H 0.0869 0.0024 0.0773 0.037 Uiso 1 1 calc R . .
C8 C 0.2683(2) 0.3991(5) -0.00435(13) 0.0296(5) Uani 1 1 d . . .
H8 H 0.2917 0.4384 -0.0486 0.036 Uiso 1 1 calc R . .
C9 C 0.1809(2) 0.1971(6) 0.00531(14) 0.0344(6) Uani 1 1 d . . .
H9 H 0.1459 0.1002 -0.0326 0.041 Uiso 1 1 calc R . .
C10 C 0.0889(2) 0.0122(5) 0.32260(17) 0.0385(7) Uani 1 1 d . . .
H10A H 0.0604 -0.0578 0.2779 0.058 Uiso 1 1 calc R . .
H10B H 0.0306 0.1442 0.3375 0.058 Uiso 1 1 calc R . .
H10C H 0.0965 -0.1363 0.3553 0.058 Uiso 1 1 calc R . .
Co1 Co 0.36078(3) 0.63134(6) 0.288829(15) 0.01945(11) Uani 1 1 d . . .
N1 N 0.34030(16) 0.6285(4) 0.17708(10) 0.0195(4) Uani 1 1 d . . .
N2 N 0.58948(17) 0.2444(4) 0.45621(10) 0.0234(4) Uani 1 1 d . . .
O1 O 0.51870(14) 0.4313(3) 0.28111(8) 0.0216(3) Uani 1 1 d . . .
O2 O 0.45251(15) 0.5637(3) 0.40756(9) 0.0265(4) Uani 1 1 d . . .
H2 H 0.4473 0.6034 0.4484 0.040 Uiso 1 1 calc R . .
O3 O 0.21525(15) 0.4072(3) 0.31431(9) 0.0262(4) Uani 1 1 d . . .
O4 O 0.31019(14) 1.0050(3) 0.31944(9) 0.0255(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0162(9) 0.0230(11) 0.0210(11) 0.0011(8) 0.0002(8) 0.0017(8)
C2 0.0204(10) 0.0240(11) 0.0208(11) 0.0007(8) 0.0008(8) -0.0008(8)
C3 0.0206(10) 0.0219(10) 0.0208(10) -0.0032(8) 0.0024(8) 0.0010(8)
C4 0.0188(9) 0.0187(10) 0.0169(10) -0.0004(8) 0.0012(8) -0.0020(8)
C5 0.0253(10) 0.0201(10) 0.0155(10) 0.0000(8) 0.0043(8) 0.0000(8)
C6 0.0190(10) 0.0297(12) 0.0264(12) 0.0034(9) 0.0023(9) -0.0033(9)
C7 0.0248(11) 0.0315(13) 0.0366(14) -0.0017(11) -0.0016(10) -0.0096(10)
C8 0.0312(12) 0.0367(14) 0.0207(11) -0.0007(10) -0.0006(9) -0.0058(10)
C9 0.0313(12) 0.0407(14) 0.0297(13) -0.0059(11) -0.0073(10) -0.0078(11)
C10 0.0252(12) 0.0231(12) 0.067(2) 0.0053(12) 0.0017(12) -0.0029(10)
Co1 0.02120(17) 0.01694(17) 0.02073(17) 0.00008(11) 0.00503(11) 0.00176(11)
N1 0.0185(8) 0.0209(9) 0.0191(9) 0.0011(7) 0.0011(7) -0.0007(7)
N2 0.0250(9) 0.0265(10) 0.0186(9) -0.0022(8) 0.0020(7) 0.0055(8)
O1 0.0221(7) 0.0222(8) 0.0206(8) 0.0023(6) 0.0019(6) 0.0021(6)
O2 0.0276(8) 0.0289(9) 0.0232(8) -0.0032(7) 0.0023(7) 0.0078(7)
O3 0.0266(8) 0.0183(8) 0.0344(9) 0.0025(6) 0.0072(7) 0.0006(6)
O4 0.0247(8) 0.0183(8) 0.0342(9) -0.0024(7) 0.0072(7) 0.0017(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.393(3) . ?
C1 C6 1.404(3) . ?
C1 C2 1.405(3) . ?
C2 C8 1.397(3) . ?
C2 N2 1.400(3) 2_655 ?
C3 O2 1.250(3) . ?
C3 N2 1.341(3) . ?
C3 C4 1.491(3) . ?
C4 O1 1.274(3) . ?
C4 N1 1.313(3) 2_645 ?
C5 O4 1.258(3) 1_545 ?
C5 O3 1.260(3) . ?
C5 C10 1.515(3) . ?
C6 C7 1.395(3) . ?
C7 C9 1.390(4) . ?
C8 C9 1.387(4) . ?
Co1 O1 1.9844(16) . ?
Co1 O4 2.0013(17) . ?
Co1 O3 2.0086(17) . ?
Co1 N1 2.158(2) . ?
N1 C4 1.313(3) 2_655 ?
N2 C2 1.400(3) 2_645 ?
O4 C5 1.258(3) 1_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 120.7(2) . . ?
N1 C1 C2 120.9(2) . . ?
C6 C1 C2 118.4(2) . . ?
C8 C2 N2 119.9(2) . 2_655 ?
C8 C2 C1 121.1(2) . . ?
N2 C2 C1 119.0(2) 2_655 . ?
O2 C3 N2 125.5(2) . . ?
O2 C3 C4 118.90(19) . . ?
N2 C3 C4 115.64(19) . . ?
O1 C4 N1 119.3(2) . 2_645 ?
O1 C4 C3 117.21(19) . . ?
N1 C4 C3 123.51(19) 2_645 . ?
O4 C5 O3 122.8(2) 1_545 . ?
O4 C5 C10 120.0(2) 1_545 . ?
O3 C5 C10 117.2(2) . . ?
C7 C6 C1 120.4(2) . . ?
C9 C7 C6 120.2(2) . . ?
C9 C8 C2 119.5(2) . . ?
C8 C9 C7 120.4(2) . . ?
O1 Co1 O4 136.42(6) . . ?
O1 Co1 O3 116.69(7) . . ?
O4 Co1 O3 100.60(7) . . ?
O1 Co1 N1 87.04(7) . . ?
O4 Co1 N1 106.97(7) . . ?
O3 Co1 N1 102.52(7) . . ?
C4 N1 C1 118.46(19) 2_655 . ?
C4 N1 Co1 96.99(13) 2_655 . ?
C1 N1 Co1 143.59(15) . . ?
C3 N2 C2 122.39(19) . 2_645 ?
C4 O1 Co1 121.25(14) . . ?
C5 O3 Co1 124.82(15) . . ?
C5 O4 Co1 138.12(15) 1_565 . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.082